Execution on holy7c24102.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-10  20:52:57.662 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Benzonitrile test
#
# script for Benzonitrile photoionization test run using G09 output for orbitals
#
Label 'Acetaldehyde molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'AP' # Scattering symmetry of total final state
ScatContSym 'APP' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'APP'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'AP'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 0.32  # list of scattering energies
FegeEng 10.17  # Energy correction used in the fege potential
IPot 10.17     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Isopropanol/isopropanol_rf.log' 'gaussian'
FileName 'MatrixElements' 'Isopropanol.idy' 'REWIND'
FileName 'PlotData' 'Isopropanol.dat' 'REWIND'
GetBlms
ExpOrb
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
+ End of input reached
+ Data Record Label - 'Acetaldehyde molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'AP'
+ Data Record ScatContSym - 'APP'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'APP'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'AP'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 0.32
+ Data Record FegeEng - 10.17
+ Data Record IPot - 10.17

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Isopropanol/isopropanol_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=C1,LOOSE) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    17  number already selected     0
Number of orbitals selected is    17
Highest orbital read in is =   17
Time Now =         0.0121  Delta time =         0.0121 End GaussianCnv

Atoms found   12  Coordinates in Angstroms
Z =  6 ZS =  6 r =  -1.2599770000  -0.6634900000   0.0993610000
Z =  6 ZS =  6 r =   0.0000000000   0.0401870000  -0.3759900000
Z =  8 ZS =  8 r =   0.0000000000   1.4050130000   0.0239510000
Z =  6 ZS =  6 r =   1.2599780000  -0.6634890000   0.0993610000
Z =  1 ZS =  1 r =  -2.1453080000  -0.1278110000  -0.2390700000
Z =  1 ZS =  1 r =  -1.2774080000  -0.7053150000   1.1915900000
Z =  1 ZS =  1 r =  -1.3022420000  -1.6862790000  -0.2756900000
Z =  1 ZS =  1 r =   0.0000000000   0.0791070000  -1.4665220000
Z =  1 ZS =  1 r =  -0.0000020000   1.4403550000   0.9848690000
Z =  1 ZS =  1 r =   1.2774090000  -0.7053130000   1.1915910000
Z =  1 ZS =  1 r =   2.1453080000  -0.1278110000  -0.2390710000
Z =  1 ZS =  1 r =   1.3022420000  -1.6862780000  -0.2756890000
Maximum distance from expansion center is    2.1623683797

+ Command FileName
+ 'MatrixElements' 'Isopropanol.idy' 'REWIND'
Opening file Isopropanol.idy at position REWIND

+ Command FileName
+ 'PlotData' 'Isopropanol.dat' 'REWIND'
Opening file Isopropanol.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  Cs   
Reduce angular grid using nthd =  1  nphid =  1
Found point group for abelian subgroup Cs   
Time Now =         0.0124  Delta time =         0.0003 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2 -0.88267 -0.46481  0.06961   6  1.42746
  3  0.00000  0.10628 -0.99434   6  0.37813
  4  0.00000  0.99985  0.01704   8  1.40522
  5  0.88267 -0.46480  0.06961   6  1.42746
  6 -0.99211 -0.05911 -0.11056   1  2.16237
  7 -0.67806 -0.37439  0.63251   1  1.88391
  8 -0.60616 -0.78492 -0.12833   1  2.14834
  9  0.00000  0.05386 -0.99855   1  1.46865
 10 -0.00000  0.82548  0.56444   1  1.74488
 11  0.67806 -0.37439  0.63251   1  1.88391
 12  0.99211 -0.05911 -0.11056   1  2.16237
 13  0.60616 -0.78492 -0.12833   1  2.14834
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.46999 -0.87294  0.13073
  3  1.00000  0.00000  0.00000
  4  1.00000  0.00000  0.00000
  5  0.46999  0.87294 -0.13073
  6  0.12537 -0.46775 -0.87492
  7  0.73501 -0.34538  0.58350
  8  0.79534 -0.59822 -0.09780
  9  1.00000  0.00000  0.00000
 10  1.00000  0.00000  0.00000
 11  0.73501  0.34538 -0.58351
 12  0.12537  0.46775  0.87493
 13  0.79534  0.59822  0.09780
Computed default value of LMaxA =   17
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   17  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   2   2   2
   2   2   2   2   2   2   2   2   2   2   2
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2
   1   1   1   1   1   1   1   1   1   1   1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2
   1   1   1   1   1   1   1   1   1   1   1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   1   1   1   1   1   1   1
   1   1   1   1   1   1   0   0   0   0   0
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2
   1   1   1   1   1   1   1   1   1   1   1
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1   2   2   2   2   2   2   2
   1   1   1   1   1   1   1   1   1   1   1
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is Cs
LMax    50
 The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Abelian axes
    1       0.000000       1.000000       0.000000
    2       0.000000       0.000000       1.000000
    3       1.000000       0.000000       0.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 3
irep =    1  sym =AP    1  eigs =   1   1
irep =    2  sym =APP   1  eigs =   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    1
 The operations are -
     2
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1       1080       1
 APP       1         2        993      -1
Time Now =         0.9013  Delta time =         0.8889 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
AP    1    0(   1)    1(   3)    2(   6)    3(  10)    4(  15)    5(  21)    6(  28)    7(  36)    8(  45)    9(  55)
          10(  66)   11(  78)   12(  91)   13( 105)   14( 120)   15( 136)   16( 153)   17( 171)
APP   1    0(   0)    1(   1)    2(   3)    3(   6)    4(  10)    5(  15)    6(  21)    7(  28)    8(  36)    9(  45)
          10(  55)   11(  66)   12(  78)   13(  91)   14( 105)   15( 120)   16( 136)   17( 153)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is Cs
LMax   100
 The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Abelian axes
    1       0.000000       1.000000       0.000000
    2       0.000000       0.000000       1.000000
    3       1.000000       0.000000       0.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 3
irep =    1  sym =AP    1  eigs =   1   1
irep =    2  sym =APP   1  eigs =   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    1
 The operations are -
     2
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1       5151       1
 APP       1         2       5050      -1
Time Now =        10.3437  Delta time =         9.4424 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   14.0265959671 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    14.02660 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  14.02660 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.37813 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.40522 Angs  Alpha Max = 0.19200E+05
    4  Center at =     1.42746 Angs  Alpha Max = 0.10800E+05
    5  Center at =     1.46865 Angs  Alpha Max = 0.30000E+03
    6  Center at =     1.74488 Angs  Alpha Max = 0.30000E+03
    7  Center at =     1.88391 Angs  Alpha Max = 0.30000E+03
    8  Center at =     2.14834 Angs  Alpha Max = 0.30000E+03
    9  Center at =     2.16237 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.13228E-02     0.01058
    2    8    16    0.18343E-02     0.02526
    3    8    24    0.29407E-02     0.04878
    4    8    32    0.39372E-02     0.08028
    5    8    40    0.45947E-02     0.11704
    6    8    48    0.46950E-02     0.15460
    7    8    56    0.43325E-02     0.18926
    8    8    64    0.38619E-02     0.22015
    9    8    72    0.33597E-02     0.24703
   10    8    80    0.28716E-02     0.27000
   11    8    88    0.24223E-02     0.28938
   12    8    96    0.20230E-02     0.30557
   13    8   104    0.18436E-02     0.32031
   14    8   112    0.18870E-02     0.33541
   15    8   120    0.19759E-02     0.35122
   16    8   128    0.12258E-02     0.36102
   17    8   136    0.78302E-03     0.36729
   18    8   144    0.58618E-03     0.37198
   19    8   152    0.51699E-03     0.37611
   20    8   160    0.25226E-03     0.37813
   21    8   168    0.50920E-03     0.38221
   22    8   176    0.54286E-03     0.38655
   23    8   184    0.66917E-03     0.39190
   24    8   192    0.10153E-02     0.40002
   25    8   200    0.16142E-02     0.41294
   26    8   208    0.24326E-02     0.43240
   27    8   216    0.25473E-02     0.45278
   28    8   224    0.26673E-02     0.47412
   29    8   232    0.33525E-02     0.50094
   30    8   240    0.44336E-02     0.53640
   31    8   248    0.59524E-02     0.58402
   32    8   256    0.81424E-02     0.64916
   33    8   264    0.11401E-01     0.74037
   34    8   272    0.13706E-01     0.85002
   35    8   280    0.12091E-01     0.94675
   36    8   288    0.10257E-01     1.02880
   37    8   296    0.85972E-02     1.09758
   38    8   304    0.71394E-02     1.15470
   39    8   312    0.68835E-02     1.20976
   40    8   320    0.71268E-02     1.26678
   41    8   328    0.62899E-02     1.31710
   42    8   336    0.40134E-02     1.34920
   43    8   344    0.25511E-02     1.36961
   44    8   352    0.16216E-02     1.38259
   45    8   360    0.10307E-02     1.39083
   46    8   368    0.65518E-03     1.39607
   47    8   376    0.46392E-03     1.39978
   48    8   384    0.39518E-03     1.40295
   49    8   392    0.28387E-03     1.40522
   50    8   400    0.38190E-03     1.40827
   51    8   408    0.40714E-03     1.41153
   52    8   416    0.50188E-03     1.41554
   53    8   424    0.61140E-03     1.42044
   54    8   432    0.52458E-03     1.42463
   55    8   440    0.35309E-03     1.42746
   56    8   448    0.50920E-03     1.43153
   57    8   456    0.54286E-03     1.43587
   58    8   464    0.66917E-03     1.44123
   59    8   472    0.10153E-02     1.44935
   60    8   480    0.16142E-02     1.46226
   61    8   488    0.79893E-03     1.46865
   62    8   496    0.30376E-02     1.49295
   63    8   504    0.32547E-02     1.51899
   64    8   512    0.40081E-02     1.55106
   65    8   520    0.60758E-02     1.59966
   66    8   528    0.66139E-02     1.65258
   67    8   536    0.43025E-02     1.68700
   68    8   544    0.33724E-02     1.71397
   69    8   552    0.30680E-02     1.73852
   70    8   560    0.79468E-03     1.74488
   71    8   568    0.30552E-02     1.76932
   72    8   576    0.32571E-02     1.79537
   73    8   584    0.40150E-02     1.82749
   74    8   592    0.33461E-02     1.85426
   75    8   600    0.30635E-02     1.87877
   76    8   608    0.64267E-03     1.88391
   77    8   616    0.30552E-02     1.90835
   78    8   624    0.32571E-02     1.93441
   79    8   632    0.40150E-02     1.96653
   80    8   640    0.60918E-02     2.01527
   81    8   648    0.60610E-02     2.06375
   82    8   656    0.40423E-02     2.09609
   83    8   664    0.32772E-02     2.12231
   84    8   672    0.30560E-02     2.14676
   85    8   680    0.19805E-03     2.14834
   86    8   688    0.17532E-02     2.16237
   87    8   696    0.30552E-02     2.18681
   88    8   704    0.32571E-02     2.21287
   89    8   712    0.40150E-02     2.24499
   90    8   720    0.60918E-02     2.29372
   91    8   728    0.96851E-02     2.37120
   92    8   736    0.13969E-01     2.48295
   93    8   744    0.14627E-01     2.59997
   94    8   752    0.15317E-01     2.72250
   95    8   760    0.17874E-01     2.86549
   96    8   768    0.23125E-01     3.05050
   97    8   776    0.30301E-01     3.29291
   98    8   784    0.37630E-01     3.59395
   99    8   792    0.40259E-01     3.91602
  100    8   800    0.42685E-01     4.25750
  101    8   808    0.44930E-01     4.61694
  102    8   816    0.47013E-01     4.99305
  103    8   824    0.48948E-01     5.38463
  104    8   832    0.50746E-01     5.79060
  105    8   840    0.52418E-01     6.20994
  106    8   848    0.53976E-01     6.64175
  107    8   856    0.55426E-01     7.08516
  108    8   864    0.56779E-01     7.53939
  109    8   872    0.58041E-01     8.00371
  110    8   880    0.59220E-01     8.47747
  111    8   888    0.60322E-01     8.96005
  112    8   896    0.61354E-01     9.45088
  113    8   904    0.62321E-01     9.94945
  114    8   912    0.63228E-01    10.45527
  115    8   920    0.64079E-01    10.96790
  116    8   928    0.64880E-01    11.48694
  117    8   936    0.65633E-01    12.01200
  118    8   944    0.66343E-01    12.54274
  119    8   952    0.67012E-01    13.07884
  120    8   960    0.67644E-01    13.61999
  121    8   968    0.50825E-01    14.02660
Time Now =        10.4864  Delta time =         0.1426 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   17
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   17
 Actual value of lmasym found =     17
Number of regions of the same l expansion (NAngReg) =   25
Angular regions
    1 L =    2  from (    1)         0.00132  to (    7)         0.00926
    2 L =    4  from (    8)         0.01058  to (   15)         0.02342
    3 L =    5  from (   16)         0.02526  to (   23)         0.04584
    4 L =    7  from (   24)         0.04878  to (   31)         0.07634
    5 L =    8  from (   32)         0.08028  to (   39)         0.11244
    6 L =   17  from (   40)         0.11704  to (   71)         0.24367
    7 L =   25  from (   72)         0.24703  to (   87)         0.28696
    8 L =   33  from (   88)         0.28938  to (   95)         0.30354
    9 L =   41  from (   96)         0.30557  to (  103)         0.31847
   10 L =   49  from (  104)         0.32031  to (  111)         0.33352
   11 L =   50  from (  112)         0.33541  to (  208)         0.43240
   12 L =   49  from (  209)         0.43495  to (  216)         0.45278
   13 L =   41  from (  217)         0.45544  to (  224)         0.47412
   14 L =   33  from (  225)         0.47747  to (  240)         0.53640
   15 L =   25  from (  241)         0.54236  to (  256)         0.64916
   16 L =   17  from (  257)         0.66056  to (  271)         0.83631
   17 L =   25  from (  272)         0.85002  to (  279)         0.93466
   18 L =   33  from (  280)         0.94675  to (  295)         1.08898
   19 L =   41  from (  296)         1.09758  to (  303)         1.14756
   20 L =   50  from (  304)         1.15470  to (  728)         2.37120
   21 L =   49  from (  729)         2.38517  to (  736)         2.48295
   22 L =   41  from (  737)         2.49758  to (  744)         2.59997
   23 L =   33  from (  745)         2.61529  to (  760)         2.86549
   24 L =   25  from (  761)         2.88862  to (  776)         3.29291
   25 L =   17  from (  777)         3.33054  to (  968)        14.02660
There are     3 angular regions for computing spherical harmonics
    1 lval =   17
    2 lval =   18
    3 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     104
Proc id =    1  Last grid point =     128
Proc id =    2  Last grid point =     144
Proc id =    3  Last grid point =     168
Proc id =    4  Last grid point =     192
Proc id =    5  Last grid point =     208
Proc id =    6  Last grid point =     240
Proc id =    7  Last grid point =     296
Proc id =    8  Last grid point =     320
Proc id =    9  Last grid point =     344
Proc id =   10  Last grid point =     360
Proc id =   11  Last grid point =     384
Proc id =   12  Last grid point =     400
Proc id =   13  Last grid point =     424
Proc id =   14  Last grid point =     448
Proc id =   15  Last grid point =     464
Proc id =   16  Last grid point =     488
Proc id =   17  Last grid point =     504
Proc id =   18  Last grid point =     528
Proc id =   19  Last grid point =     552
Proc id =   20  Last grid point =     568
Proc id =   21  Last grid point =     592
Proc id =   22  Last grid point =     608
Proc id =   23  Last grid point =     632
Proc id =   24  Last grid point =     656
Proc id =   25  Last grid point =     672
Proc id =   26  Last grid point =     696
Proc id =   27  Last grid point =     712
Proc id =   28  Last grid point =     736
Proc id =   29  Last grid point =     768
Proc id =   30  Last grid point =     864
Proc id =   31  Last grid point =     968
Time Now =        12.6614  Delta time =         2.1750 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -20.549534  AP    1 at max irg =  392  r =   1.40522
     2  Orig    2  Eng =  -11.276820  AP    1 at max irg =  168  r =   0.38221
     3  Orig    3  Eng =  -11.214374  APP   1 at max irg =  440  r =   1.42746
     4  Orig    4  Eng =  -11.214357  AP    1 at max irg =  440  r =   1.42746
     5  Orig    5  Eng =   -1.358224  AP    1 at max irg =  400  r =   1.40827
     6  Orig    6  Eng =   -1.043953  AP    1 at max irg =  440  r =   1.42746
     7  Orig    7  Eng =   -0.940655  APP   1 at max irg =  584  r =   1.82749
     8  Orig    8  Eng =   -0.815940  AP    1 at max irg =  544  r =   1.71397
     9  Orig    9  Eng =   -0.662523  AP    1 at max irg =  536  r =   1.68700
    10  Orig   10  Eng =   -0.641753  AP    1 at max irg =  528  r =   1.65258
    11  Orig   11  Eng =   -0.601731  APP   1 at max irg =  480  r =   1.46226
    12  Orig   12  Eng =   -0.578272  AP    1 at max irg =  528  r =   1.65258
    13  Orig   13  Eng =   -0.543974  APP   1 at max irg =  576  r =   1.79537
    14  Orig   14  Eng =   -0.516593  AP    1 at max irg =  568  r =   1.76932
    15  Orig   15  Eng =   -0.510525  APP   1 at max irg =  640  r =   2.01527
    16  Orig   16  Eng =   -0.469621  AP    1 at max irg =  528  r =   1.65258
    17  Orig   17  Eng =   -0.437328  APP   1 at max irg =  448  r =   1.43153

Rotation coefficients for orbital     1  grp =    1 AP    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 AP    1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 APP   1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 AP    1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 AP    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 AP    1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 APP   1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 AP    1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 AP    1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 AP    1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 APP   1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 AP    1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 APP   1
     1  1.0000000000

Rotation coefficients for orbital    14  grp =   14 AP    1
     1  1.0000000000

Rotation coefficients for orbital    15  grp =   15 APP   1
     1  1.0000000000

Rotation coefficients for orbital    16  grp =   16 AP    1
     1  1.0000000000

Rotation coefficients for orbital    17  grp =   17 APP   1
     1  1.0000000000
Number of orbital groups and degeneracis are        17
  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        17
  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
Time Now =        13.6243  Delta time =         0.9629 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   17
Orbital     1 of  AP    1 symmetry normalization integral =  0.99115271
Orbital     2 of  AP    1 symmetry normalization integral =  0.99999543
Orbital     3 of  APP   1 symmetry normalization integral =  0.99723769
Orbital     4 of  AP    1 symmetry normalization integral =  0.99724898
Orbital     5 of  AP    1 symmetry normalization integral =  0.99962241
Orbital     6 of  AP    1 symmetry normalization integral =  0.99990228
Orbital     7 of  APP   1 symmetry normalization integral =  0.99990250
Orbital     8 of  AP    1 symmetry normalization integral =  0.99997275
Orbital     9 of  AP    1 symmetry normalization integral =  0.99997496
Orbital    10 of  AP    1 symmetry normalization integral =  0.99999739
Orbital    11 of  APP   1 symmetry normalization integral =  0.99999671
Orbital    12 of  AP    1 symmetry normalization integral =  0.99998324
Orbital    13 of  APP   1 symmetry normalization integral =  0.99999812
Orbital    14 of  AP    1 symmetry normalization integral =  0.99999659
Orbital    15 of  APP   1 symmetry normalization integral =  0.99999650
Orbital    16 of  AP    1 symmetry normalization integral =  0.99998957
Orbital    17 of  APP   1 symmetry normalization integral =  0.99999248
Time Now =        25.0066  Delta time =        11.3823 End ExpOrb

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   17
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AP    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - AP    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   2  name - APP   1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - AP    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AP    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - AP    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   2  name - APP   1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - AP    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   1  name - AP    1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - AP    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   2  name - APP   1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - AP    1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   2  name - APP   1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   1  name - AP    1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   2  name - APP   1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   1  name - AP    1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   2  name - APP   1
Orbital occupations by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  APP      occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  APP      occ = 2
    8  AP       occ = 2
    9  AP       occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 2
   13  APP      occ = 2
   14  AP       occ = 2
   15  APP      occ = 2
   16  AP       occ = 2
   17  APP      occ = 1
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Symmetry of the continuum orbital is APP  
Symmetry of the total state is AP   
Spin degeneracy of the total state is =    1
Symmetry of the target state is APP  
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AP   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  APP      occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  APP      occ = 2
    8  AP       occ = 2
    9  AP       occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 2
   13  APP      occ = 2
   14  AP       occ = 2
   15  APP      occ = 2
   16  AP       occ = 2
   17  APP      occ = 2
Open shell symmetry types
    1  APP    iele =    1
Use only configuration of type APP  
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    APP   (  1)

 representation APP    component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  APP    iele =    1
    2  APP    iele =    1
Use only configuration of type AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  APP    iele =    1
Use only configuration of type APP  
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    APP   (  1)

 representation APP    component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   36
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   34   35
Closed shell target
Time Now =        25.0074  Delta time =         0.0008 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   36
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   34   35
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   36
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   34   35
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    2
Symmetry of target =    2
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   33|   35>

Reduced formula list
    1   17    1 -0.1414213562E+01
Time Now =        25.0077  Delta time =         0.0003 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     2 or APP  
Symmetry of total final state (iTotalSym) =     1 or AP   
Symmetry of the initial state (iInitSym) =     1 or AP   
Symmetry of the ionized target state (iTargSym) =     2 or APP  
List of unique symmetry types
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    APP  
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Unique dipole matrix type     1 Dipole symmetry type =AP   
     Final state symmetry type = AP     Target sym =APP  
     Continuum type =APP  
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Unique dipole matrix type     2 Dipole symmetry type =APP  
     Final state symmetry type = APP    Target sym =APP  
     Continuum type =AP   
In the product of the symmetry types APP   APP  
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Irreducible representation containing the dipole operator is AP   
Number of different dipole operators in this representation is     2
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  1.00000000  0.00000000
  coefficients =  0.00000000  0.00000000  1.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 17  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    2
  1  Cont comp  1  Orb 17  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =APP  
Time Now =        78.4010  Delta time =        53.3933 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     33.00000000
Time Now =        81.7490  Delta time =         3.3480 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.33000000E+02 facnorm =  0.10000000E+01
Time Now =        82.2326  Delta time =         0.4837 Electronic part
Time Now =        83.5463  Delta time =         1.3137 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10170000E+02  eV
 Do E =  0.32000000E+00 eV (  0.11759784E-01 AU)
Time Now =        83.7667  Delta time =         0.2204 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = APP   1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   15
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    59
Number of partial waves (np) =   993
Number of asymptotic solutions on the right (NAsymR) =   120
Number of asymptotic solutions on the left (NAsymL) =     4
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     4
Maximum in the asymptotic region (lpasym) =   17
Number of partial waves in the asymptotic region (npasym) =  153
Number of orthogonality constraints (NOrthUse) =    6
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  630
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   15
Highest l used at large r (lpasym) =   17
Higest l used in the asymptotic potential (lpzb) =   34
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  325
Time Now =        83.8081  Delta time =         0.0414 Energy independent setup

Compute solution for E =    0.3200000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.42743586E-14 Asymp Coef   =  -0.45022616E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) = -0.92951683E-03 Asymp Moment =   0.82503447E-01 (e Angs^(n-1)) 
 i =  3  lval =   1  1/r^n n =   2  StPot(RMax) = -0.90717753E-03 Asymp Moment =   0.80520622E-01 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) = -0.30645934E-04 Asymp Moment =   0.63589986E-01 (e Angs^(n-1)) 
 i =  5  lval =   2  1/r^n n =   3  StPot(RMax) = -0.56669816E-04 Asymp Moment =   0.11758927E+00 (e Angs^(n-1)) 
 i =  6  lval =   2  1/r^n n =   3  StPot(RMax) = -0.29407872E-03 Asymp Moment =   0.61021021E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10602570E+03 -0.20000000E+01  stpote = -0.10802662E-18
 i =  2  exps = -0.10602570E+03 -0.20000000E+01  stpote =  0.32698535E-18
 i =  3  exps = -0.10602570E+03 -0.20000000E+01  stpote =  0.76510304E-18
 i =  4  exps = -0.10602570E+03 -0.20000000E+01  stpote =  0.11952584E-17
For potential     3
Number of asymptotic regions =      28
Final point in integration =   0.69688006E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      1162.6887  Delta time =      1078.8806 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.45793708E+00,-0.21059505E+00) (-0.14821618E+01,-0.10753901E+01)
  ( 0.65920471E-01, 0.14857229E+00) ( 0.44611715E+00, 0.18804859E+00)
  (-0.24644273E+00,-0.24837661E-02) ( 0.12457636E-01, 0.12292661E+00)
  (-0.35649361E+00,-0.26522970E-01) ( 0.99468307E-01, 0.16760111E-01)
  ( 0.68626995E-01,-0.22189722E-01) (-0.37945114E-01, 0.32369386E-02)
  ( 0.10895801E-01, 0.48768220E-02) ( 0.35765852E-01,-0.39091998E-02)
  (-0.35968919E-01, 0.52936073E-02) ( 0.35835185E-03,-0.15293082E-03)
  ( 0.98538880E-02, 0.30593979E-02) (-0.17033699E-02, 0.12120730E-03)
  (-0.95801992E-03,-0.43582141E-03) ( 0.49689349E-03, 0.61949016E-03)
  ( 0.91832804E-03, 0.99144152E-04) (-0.59048592E-03,-0.55451616E-03)
  ( 0.90125974E-05, 0.40297047E-03) ( 0.33199700E-04, 0.94683283E-05)
  ( 0.12502062E-03,-0.59738211E-05) (-0.50064182E-04, 0.94437733E-06)
  (-0.90922645E-05, 0.16720553E-04) ( 0.52094190E-04, 0.87825349E-05)
  (-0.49756197E-04,-0.14149151E-04) ( 0.67536877E-04,-0.36004501E-05)
  (-0.59105415E-05, 0.14383702E-05) (-0.28339978E-06,-0.91794167E-06)
  (-0.27716917E-05, 0.18316062E-06) (-0.84631074E-06, 0.17416437E-05)
  ( 0.38877208E-05,-0.33159047E-06) (-0.28831426E-05,-0.11117489E-05)
  (-0.12651055E-05, 0.10606126E-05) ( 0.18522340E-05, 0.86088824E-06)
  ( 0.12904742E-06, 0.94468845E-07) ( 0.14518673E-06,-0.11909328E-06)
  ( 0.26033834E-08, 0.62029219E-07) ( 0.23342016E-06,-0.73342049E-07)
  (-0.30185305E-06, 0.83657929E-07) (-0.45805124E-07,-0.48278138E-07)
  ( 0.15782847E-06, 0.12412278E-06) (-0.13817810E-06,-0.11502466E-06)
  ( 0.66591795E-07, 0.66396328E-08) (-0.42113276E-08, 0.13533361E-08)
  (-0.64506853E-08,-0.36461631E-09) (-0.51672204E-09, 0.67308275E-10)
  (-0.84582968E-09,-0.78098479E-09) (-0.73614254E-08, 0.62079479E-08)
  ( 0.80059547E-08,-0.17932003E-08) (-0.10086307E-07, 0.23967203E-09)
  ( 0.42421964E-08,-0.19473159E-08) (-0.97643486E-10, 0.20657192E-08)
  ( 0.70244512E-08, 0.24837676E-08) (-0.33744346E-10, 0.11963895E-09)
  ( 0.29676953E-09,-0.64600899E-10) (-0.19450109E-09, 0.63866169E-10)
  ( 0.12100003E-09,-0.45434647E-10) ( 0.31863840E-09,-0.96307583E-10)
  (-0.39994838E-09, 0.14760823E-09) (-0.25264728E-09,-0.10430184E-10)
  ( 0.36166484E-09, 0.97043085E-10) (-0.42666663E-10, 0.13045218E-10)
  (-0.49057058E-09,-0.91844172E-10) ( 0.17307214E-09,-0.77387783E-10)
  (-0.71538942E-12, 0.53322518E-11) (-0.27829713E-11,-0.59075815E-11)
  ( 0.55028404E-11, 0.33609767E-11) (-0.68259006E-11,-0.23893253E-11)
  ( 0.33909704E-11, 0.23012103E-11) (-0.14214681E-10, 0.18398148E-11)
  ( 0.46512916E-11,-0.46783424E-11) (-0.90745008E-13, 0.56165979E-11)
  (-0.11560535E-10,-0.60297798E-11) ( 0.99975673E-11, 0.13659822E-11)
  ( 0.64673228E-11, 0.53373127E-11) ( 0.42440292E-12, 0.19979068E-11)
  ( 0.39028169E-13, 0.63619502E-13) (-0.50577988E-13,-0.10514996E-12)
  (-0.10004832E-12, 0.25180576E-13) ( 0.10776831E-12, 0.10998021E-12)
  (-0.47634530E-12,-0.19034475E-12) ( 0.10728348E-11, 0.10067169E-12)
  (-0.91029909E-12,-0.16862924E-13) (-0.18420659E-12, 0.12571884E-12)
  ( 0.17291053E-12,-0.13917345E-12) ( 0.19805040E-12, 0.19477675E-12)
  (-0.27050069E-12,-0.61755526E-13) (-0.19913578E-12,-0.18375154E-12)
  ( 0.25822448E-12, 0.23603416E-13) (-0.14238666E-14, 0.27352213E-14)
  (-0.37780112E-15, 0.23672169E-15) ( 0.30317281E-14, 0.12510059E-14)
  ( 0.12695870E-14,-0.34556097E-14) ( 0.44044414E-14, 0.67606042E-14)
  (-0.14680710E-13,-0.85087876E-14) ( 0.31357495E-14, 0.12706786E-13)
  ( 0.65771539E-14,-0.25537714E-14) (-0.49671964E-14,-0.95550634E-16)
  (-0.25177687E-14, 0.31986778E-14) (-0.79297495E-14,-0.37072054E-14)
  ( 0.14101526E-13, 0.26092750E-14) (-0.78836371E-14, 0.26638035E-14)
  ( 0.47717774E-15,-0.27824786E-15) (-0.66290896E-15, 0.12116658E-15)
  ( 0.10814819E-15,-0.10658192E-15) ( 0.43984131E-16, 0.15848558E-15)
  (-0.96254670E-16,-0.38080320E-16) ( 0.61155628E-16, 0.96080387E-16)
  (-0.32691687E-15, 0.48715341E-16) ( 0.92332595E-15,-0.16543913E-15)
  (-0.74222861E-15, 0.92993064E-16) (-0.30197423E-15, 0.15963740E-16)
  ( 0.12090021E-15,-0.11588993E-16) ( 0.11973313E-15, 0.14917048E-16)
  ( 0.98569037E-16, 0.18854826E-15) (-0.18049963E-15,-0.10680519E-15)
  ( 0.26801248E-16,-0.13495098E-16) ( 0.76920334E-16,-0.30576411E-16)
     ROW  2
  (-0.16599860E+00,-0.88295149E-01) (-0.55810072E+00,-0.39898366E+00)
  ( 0.17556178E-01, 0.54887427E-01) ( 0.15028267E+00, 0.66836535E-01)
  (-0.71899755E-01,-0.28239810E-02) ( 0.88493630E-03, 0.50595485E-01)
  (-0.13843752E+00,-0.10021206E-01) ( 0.47538867E-01, 0.66107864E-02)
  ( 0.26481060E-01,-0.83702580E-02) (-0.14949736E-01, 0.13065261E-02)
  ( 0.56527727E-02, 0.19147059E-02) ( 0.10862233E-01,-0.16210043E-02)
  (-0.10974072E-01, 0.20085582E-02) (-0.10957897E-02,-0.14988112E-03)
  ( 0.43013537E-02, 0.13655163E-02) (-0.75342750E-03, 0.26524967E-04)
  (-0.26958721E-03,-0.13984559E-03) ( 0.21547585E-03, 0.17703075E-03)
  ( 0.34337205E-03, 0.21834739E-04) (-0.16114144E-03,-0.17616830E-03)
  (-0.10835813E-03, 0.11688848E-03) ( 0.10959686E-04, 0.40427338E-05)
  ( 0.51999514E-04,-0.34072547E-05) (-0.41248226E-04, 0.80266349E-06)
  ( 0.13603777E-04, 0.60564748E-05) ( 0.74783811E-06, 0.22784227E-05)
  (-0.12499912E-04,-0.54063559E-05) ( 0.34486509E-04, 0.11203322E-05)
  (-0.17466240E-05, 0.64609071E-06) (-0.77544777E-06,-0.32806593E-06)
  ( 0.10764048E-05, 0.17027413E-06) (-0.16023935E-05, 0.21179719E-06)
  ( 0.55293397E-06,-0.23283243E-06) ( 0.73132104E-06,-0.58608372E-07)
  (-0.12370411E-05, 0.23864340E-06) (-0.32824627E-06, 0.28896977E-06)
  ( 0.30412396E-07, 0.19636010E-07) ( 0.69954222E-07,-0.43310802E-07)
  (-0.80009587E-07, 0.10565572E-07) ( 0.11846874E-06,-0.23074378E-08)
  (-0.11400677E-06, 0.10412082E-07) ( 0.10753441E-07,-0.24417493E-08)
  (-0.11429956E-07, 0.14923296E-07) ( 0.16288665E-07,-0.32484567E-07)
  ( 0.74036159E-07, 0.97165475E-08) (-0.14469499E-08, 0.82661029E-09)
  (-0.19333797E-08, 0.22121691E-09) ( 0.16107699E-08, 0.72340496E-09)
  (-0.97826862E-10,-0.12105801E-08) (-0.19575618E-08, 0.26031817E-08)
  ( 0.16095265E-08,-0.41888924E-09) (-0.22397717E-08,-0.47485417E-09)
  ( 0.26883649E-08, 0.29837632E-09) (-0.39318600E-08, 0.30486406E-09)
  ( 0.40775504E-09, 0.47197436E-09) (-0.57450979E-11, 0.37778330E-10)
  ( 0.87890237E-10,-0.49906520E-10) (-0.80619874E-10, 0.11375853E-11)
  (-0.15947984E-10, 0.10447241E-10) ( 0.16519201E-09,-0.43188159E-10)
  (-0.16224428E-09, 0.48294178E-10) ( 0.48585472E-11,-0.22444068E-11)
  ( 0.37285136E-10, 0.28733935E-10) (-0.21830738E-10,-0.15041244E-10)
  ( 0.14619775E-10,-0.14250004E-10) ( 0.91933093E-10,-0.84044716E-11)
  (-0.29306349E-12, 0.13751315E-11) (-0.10659476E-11,-0.11600770E-11)
  ( 0.15856655E-11, 0.15489261E-11) ( 0.51020804E-12,-0.10608671E-11)
  (-0.29507351E-11, 0.44938993E-12) ( 0.14534376E-11, 0.11873577E-11)
  ( 0.18772214E-11,-0.95854661E-12) (-0.16576059E-11, 0.67682964E-12)
  (-0.11248343E-11,-0.13957240E-11) ( 0.20099466E-11, 0.86392126E-12)
  (-0.30822331E-11, 0.69543119E-12) (-0.22130606E-12, 0.59577221E-12)
  ( 0.65992446E-15, 0.29375179E-13) (-0.26359611E-14,-0.34245897E-13)
  (-0.23204577E-13,-0.42058928E-14) (-0.15427649E-13, 0.27065472E-13)
  (-0.18959218E-13,-0.22922636E-13) ( 0.16430865E-12,-0.18299901E-13)
  (-0.15745540E-12, 0.30859901E-13) (-0.51965436E-13, 0.11897612E-13)
  ( 0.81639390E-13,-0.11141733E-13) (-0.21996156E-13, 0.42106836E-13)
  (-0.51423658E-14,-0.22550025E-13) ( 0.35356014E-13,-0.35270758E-13)
  ( 0.81240997E-13, 0.23234599E-14) (-0.13444719E-15, 0.72211274E-15)
  ( 0.18726037E-15,-0.41147291E-15) ( 0.43882204E-15, 0.73844039E-15)
  ( 0.78602305E-15,-0.10706917E-14) (-0.22016609E-15, 0.11075082E-14)
  (-0.29998933E-14,-0.11659269E-14) ( 0.18870096E-14, 0.21368136E-14)
  ( 0.15747248E-14,-0.70175492E-15) (-0.90725585E-15, 0.14269932E-15)
  (-0.13164315E-14, 0.24126627E-15) (-0.17667690E-15,-0.76704344E-15)
  ( 0.16549020E-14, 0.73985971E-15) (-0.36418638E-14, 0.66629914E-15)
  ( 0.14945658E-15, 0.19448228E-15) (-0.25480320E-15, 0.42911354E-16)
  ( 0.12672934E-16,-0.19093524E-16) ( 0.30764961E-16, 0.55097428E-16)
  (-0.28432493E-16,-0.13298495E-16) ( 0.24857740E-16, 0.51160363E-16)
  (-0.42407996E-16,-0.39428942E-18) ( 0.15296313E-15,-0.42950902E-16)
  (-0.11486482E-15, 0.18733558E-16) (-0.91995764E-16,-0.11282165E-16)
  ( 0.41073457E-16,-0.82448191E-18) ( 0.26822188E-16, 0.13819012E-16)
  (-0.15900348E-16, 0.56531113E-16) ( 0.19819503E-17,-0.26573220E-16)
  ( 0.93356276E-17,-0.18397904E-16) ( 0.22611505E-16,-0.15247885E-16)
     ROW  3
  ( 0.99797783E-01,-0.20688109E+00) ( 0.27170140E-01, 0.13197156E+00)
  (-0.84508105E+00,-0.42787194E+00) ( 0.14214485E+00,-0.28700138E-01)
  ( 0.10866682E+00,-0.64390857E-01) ( 0.17926870E+00, 0.21950599E+00)
  (-0.37634879E-01, 0.42997516E-02) ( 0.58744582E-01, 0.46073257E-02)
  (-0.13226096E+00, 0.85238058E-03) (-0.25761361E+00,-0.29862827E-01)
  ( 0.29006392E-03,-0.28474684E-02) (-0.13372860E-01,-0.35378156E-02)
  (-0.23199477E-02,-0.18476006E-02) ( 0.30220214E-01, 0.58585220E-03)
  ( 0.25499869E-02, 0.79141872E-02) (-0.52432875E-03,-0.25577694E-03)
  ( 0.45024601E-03, 0.53415412E-03) ( 0.83011758E-04, 0.24778343E-03)
  (-0.12539804E-02, 0.54256134E-03) (-0.11136904E-02,-0.45114941E-03)
  (-0.79449917E-03,-0.80795950E-04) (-0.35040531E-04, 0.22678170E-05)
  ( 0.50586688E-04,-0.52601898E-05) (-0.76173277E-04,-0.44784688E-05)
  (-0.41484728E-04,-0.22100144E-04) ( 0.44719574E-04, 0.46181359E-05)
  ( 0.92326704E-04, 0.19951533E-04) ( 0.37384217E-05, 0.16493373E-04)
  (-0.23828116E-05,-0.19116447E-06) (-0.14727220E-05,-0.39990395E-06)
  ( 0.50924827E-05, 0.10126873E-05) ( 0.34453067E-06, 0.13975287E-06)
  (-0.74630895E-05, 0.21977571E-05) (-0.34085982E-05, 0.18762131E-06)
  (-0.49306702E-07,-0.19735868E-05) (-0.49394450E-05, 0.10168506E-05)
  (-0.16186857E-08,-0.30818945E-07) ( 0.15770384E-06, 0.66577954E-07)
  (-0.13951903E-06,-0.85099934E-07) (-0.10988186E-06,-0.19328967E-07)
  (-0.79762407E-07,-0.47457790E-07) ( 0.29023827E-06,-0.14398366E-08)
  ( 0.12779829E-06, 0.64266806E-08) ( 0.92066372E-07,-0.22439845E-07)
  ( 0.13690488E-06, 0.95264956E-07) (-0.86236254E-08,-0.12167300E-08)
  (-0.39729552E-08,-0.49729502E-09) (-0.34716276E-08, 0.22398956E-08)
  ( 0.63785313E-08,-0.27662570E-09) ( 0.32960357E-08, 0.97376700E-09)
  (-0.13708300E-07, 0.58413508E-08) (-0.21893285E-08,-0.50250107E-09)
  (-0.52248110E-08,-0.78120507E-09) (-0.62816132E-08,-0.11409763E-08)
  (-0.41019491E-08, 0.26197502E-09) (-0.82648619E-10, 0.68093368E-10)
  ( 0.53120855E-09, 0.11938697E-10) ( 0.23010155E-09,-0.19219247E-10)
  (-0.25893600E-09,-0.31634029E-10) (-0.95552871E-10,-0.30191591E-10)
  (-0.86177379E-11,-0.73310229E-10) ( 0.44772172E-09,-0.33572349E-10)
  ( 0.18398771E-10,-0.59908797E-10) (-0.23193676E-10, 0.82586095E-10)
  ( 0.30489552E-09, 0.17265564E-10) (-0.33649429E-10, 0.11275339E-09)
  (-0.10449202E-11,-0.14896918E-11) (-0.11377616E-10,-0.30800511E-11)
  (-0.11597552E-10,-0.14562628E-11) ( 0.41756522E-11, 0.26606533E-11)
  ( 0.53985412E-11,-0.15226940E-11) ( 0.23594603E-11,-0.52006265E-12)
  (-0.14393853E-10, 0.59085889E-11) (-0.11150509E-11,-0.13933660E-11)
  (-0.44135805E-11, 0.13029670E-11) ( 0.32317917E-11, 0.10850192E-12)
  (-0.37466300E-11,-0.56596151E-11) (-0.47844736E-12, 0.48613343E-11)
  (-0.22260605E-12,-0.31420939E-13) ( 0.25020272E-12, 0.12664896E-12)
  ( 0.32881728E-12, 0.46479928E-13) (-0.30438093E-13,-0.10108919E-12)
  (-0.17866215E-12, 0.38868594E-13) (-0.12822177E-12, 0.17221598E-14)
  (-0.16219941E-13,-0.68800169E-13) ( 0.53040054E-12,-0.39375276E-13)
  (-0.45260185E-12,-0.69551106E-13) ( 0.66871821E-13, 0.58927886E-13)
  (-0.75178986E-13,-0.17478160E-14) (-0.34055774E-13,-0.55035705E-13)
  ( 0.48661886E-13, 0.38594744E-13) (-0.44186415E-15, 0.76137740E-15)
  ( 0.54021877E-14,-0.16062029E-14) (-0.11698088E-13,-0.10041989E-14)
  ( 0.18218072E-14, 0.15543201E-14) ( 0.41031763E-14,-0.22731531E-14)
  ( 0.10037049E-13,-0.22558222E-14) ( 0.53641550E-14, 0.19741807E-15)
  (-0.13000448E-13, 0.60496937E-14) (-0.87884040E-14,-0.38448932E-14)
  ( 0.77014267E-14, 0.46907185E-14) ( 0.27736248E-14,-0.14264224E-14)
  ( 0.17718325E-14, 0.96329919E-15) (-0.92872969E-15, 0.12494412E-14)
  (-0.17000474E-14, 0.25859960E-14) ( 0.61217279E-16,-0.66266527E-16)
  (-0.10015028E-15,-0.33308858E-16) ( 0.89580460E-16, 0.92521312E-16)
  (-0.62812968E-16,-0.68506374E-16) (-0.17146986E-15,-0.73173852E-17)
  (-0.22481810E-15,-0.13488766E-16) (-0.93664530E-17,-0.98265025E-17)
  ( 0.11075944E-15,-0.85158112E-16) ( 0.39316962E-15,-0.18269315E-16)
  (-0.21026840E-15,-0.37731983E-16) (-0.12552831E-16,-0.41149446E-16)
  (-0.23141174E-16, 0.45039727E-16) (-0.10479088E-16, 0.89408902E-17)
  ( 0.83585231E-16,-0.13093303E-15) ( 0.46188498E-17, 0.38219032E-16)
     ROW  4
  ( 0.39381318E-01,-0.85694684E-01) ( 0.62850739E-02, 0.50361516E-01)
  (-0.31464527E+00,-0.15487791E+00) ( 0.59434122E-01,-0.12288323E-01)
  ( 0.40482098E-01,-0.27635189E-01) ( 0.50972255E-01, 0.83547623E-01)
  (-0.14707111E-01, 0.12946927E-02) ( 0.21090800E-01, 0.22278305E-02)
  (-0.42940440E-01, 0.15899074E-03) (-0.91836832E-01,-0.11419843E-01)
  (-0.31517760E-03,-0.97764034E-03) (-0.35894193E-02,-0.12808386E-02)
  ( 0.83813145E-04,-0.65761931E-03) ( 0.91026613E-02, 0.20273356E-03)
  ( 0.23390109E-02, 0.29736880E-02) (-0.13848570E-03,-0.66342951E-04)
  ( 0.54093817E-04, 0.16191059E-03) ( 0.37781815E-04, 0.75161010E-04)
  (-0.39820848E-03, 0.16299102E-03) (-0.32979530E-03,-0.15349239E-03)
  (-0.45948856E-03,-0.47947457E-04) (-0.15982370E-04,-0.12201400E-05)
  ( 0.16766434E-04,-0.88271754E-06) (-0.22677982E-04,-0.20634165E-05)
  (-0.37100986E-05,-0.70011057E-05) ( 0.83870860E-05, 0.18981894E-05)
  ( 0.34677838E-04, 0.69646169E-05) ( 0.66827107E-05, 0.81788604E-05)
  (-0.25265375E-06,-0.53744353E-07) (-0.87612976E-07,-0.96863962E-07)
  ( 0.83511077E-06, 0.29743464E-06) (-0.56790943E-06,-0.92448124E-07)
  (-0.20315057E-05, 0.59018224E-06) (-0.18308759E-06, 0.99159894E-07)
  (-0.54266731E-06,-0.66983289E-06) (-0.14771323E-05, 0.34142741E-06)
  (-0.40211369E-07,-0.12581967E-07) ( 0.19255200E-07, 0.16262123E-07)
  (-0.12039191E-07,-0.13383441E-07) (-0.31448879E-07, 0.24639741E-08)
  (-0.32747327E-07,-0.19027484E-07) ( 0.76969884E-07, 0.79893173E-08)
  (-0.10559318E-07,-0.26080465E-08) ( 0.49547015E-07,-0.73236059E-08)
  ( 0.30827877E-07, 0.22548495E-07) (-0.88882028E-09,-0.92114827E-10)
  ( 0.11680980E-08, 0.54525841E-10) (-0.12527989E-08, 0.97603868E-10)
  ( 0.13032264E-08,-0.10039663E-09) ( 0.35651892E-09, 0.39121586E-09)
  (-0.33339560E-08, 0.17648262E-08) (-0.77272907E-10,-0.38256487E-09)
  ( 0.18141286E-09, 0.28681540E-09) (-0.18642219E-08,-0.26413308E-09)
  (-0.12400347E-08, 0.52485594E-09) (-0.67538023E-10, 0.31207999E-11)
  ( 0.33459193E-10,-0.64168974E-11) ( 0.45348477E-10, 0.78548510E-11)
  (-0.43507998E-10,-0.52391416E-11) (-0.37301084E-10, 0.21811387E-11)
  (-0.40211984E-10,-0.19169215E-10) ( 0.12260332E-09,-0.68463885E-11)
  (-0.23772005E-10,-0.81778344E-11) (-0.36474497E-10, 0.10202845E-11)
  ( 0.79348519E-10,-0.16397177E-10) (-0.44542449E-11, 0.29022262E-10)
  ( 0.25564452E-12,-0.24078432E-12) ( 0.10416508E-11,-0.10834071E-12)
  (-0.20268485E-11,-0.54647493E-12) ( 0.59942129E-12, 0.45088108E-12)
  ( 0.15910121E-11,-0.24065582E-12) ( 0.10091636E-11, 0.19304716E-12)
  (-0.28568805E-11, 0.19745755E-11) (-0.10348038E-11,-0.48334066E-12)
  ( 0.43103408E-12, 0.31199659E-12) ( 0.11099588E-11, 0.63990094E-12)
  (-0.10855808E-11,-0.94582667E-12) (-0.22575900E-12, 0.12839087E-11)
  (-0.71565876E-13,-0.73609481E-14) (-0.20825098E-13, 0.12033512E-13)
  ( 0.33309000E-13, 0.13085922E-13) ( 0.75460669E-14,-0.18831825E-13)
  (-0.47578399E-13, 0.25421799E-14) (-0.51999562E-13, 0.54600826E-14)
  (-0.65573435E-14,-0.75191311E-14) ( 0.12104751E-12,-0.18774305E-13)
  (-0.57632491E-13,-0.66313739E-14) (-0.14678231E-13, 0.68116641E-14)
  (-0.19791316E-13,-0.10124379E-13) (-0.76390703E-15,-0.25193968E-13)
  ( 0.24574369E-14, 0.18441646E-13) (-0.76101883E-17,-0.15003901E-18)
  ( 0.29279346E-14,-0.12358446E-15) (-0.13886104E-14,-0.22989638E-15)
  (-0.15133413E-15, 0.29236352E-15) ( 0.11793827E-14,-0.19733863E-15)
  ( 0.23498642E-14,-0.36646000E-15) ( 0.89634002E-15, 0.61225479E-16)
  (-0.23123985E-14, 0.15506756E-14) (-0.18371827E-14,-0.69574772E-15)
  ( 0.85508157E-15, 0.73524609E-15) ( 0.86700960E-15,-0.29236772E-15)
  ( 0.35583604E-15, 0.50098814E-15) ( 0.36658832E-16, 0.11116544E-15)
  (-0.10635776E-15, 0.68021867E-15) ( 0.22745176E-16,-0.19567278E-16)
  (-0.42454999E-16,-0.21829159E-17) (-0.24171845E-16, 0.27606151E-16)
  ( 0.64284361E-17,-0.16416823E-16) (-0.41890788E-16,-0.89318325E-17)
  (-0.48641563E-16,-0.64140683E-17) (-0.65193510E-17, 0.71586814E-17)
  ( 0.24950294E-16,-0.21439459E-16) ( 0.74699225E-16,-0.50765607E-17)
  (-0.20190904E-16,-0.16753186E-16) ( 0.87907897E-17,-0.30397849E-18)
  ( 0.67272400E-17, 0.21320735E-16) (-0.33912356E-18, 0.30708289E-17)
  (-0.44842823E-17,-0.33023254E-16) (-0.96604953E-17, 0.10450333E-16)
MaxIter =  10 c.s. =      5.99623888 rmsk=     0.00000000  Abs eps    0.18522746E-05  Rel eps    0.41704137E-06
Time Now =      2534.3460  Delta time =      1371.6573 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      2534.4034  Delta time =         0.0573 End CnvIdy
Found     1 energies :
     0.32000000
List of matrix element types found   Number =    1
    1  Cont Sym APP    Targ Sym APP    Total Sym AP   
Keeping     1 energies :
     0.32000000
Time Now =      2534.4034  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.1700 eV
Label -Acetaldehyde molecular ionization
Cross section by partial wave      F
Cross Sections for Acetaldehyde molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.34765705E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.33496549E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.32342757E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.45154202E+00

     Beta MIXED    at all energies
      Eng  
    10.4900  0.45295803E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.45342430E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     3.4766     3.3497     3.2343     0.4515     0.4530     0.4534
Time Now =      2534.4082  Delta time =         0.0048 End CrossSection
Time Now =      2534.4100  Delta time =         0.0018 Finalize
